Spectrum RP031503 for Pseudouridine

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
PTJWIQPHWPFNBW-GBNDHIKLSA-N
C9H12N2O6
244.06953610399998
OC1=NC=C(C(O)=N1)C2OC(CO)C(O)C2O

Mass Spectral Metadata

NameValue
2017.10.27
RP031503
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
244.0695
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
40
BEH C18 1.7um, 2.1x100mm, Waters
95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
400 uL/min
0.658 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
positive
3.076687260401699
0.7712959551822877
245.0768
[M+H]+
2.8811539892322418 ppm
-7.061039999882723E-4 Da